(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane

C16H27ClO3 — CID 143714113

IUPAC(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
SMILESCCCCCC(O)/C=C/C1CC[C@@H]2OC(=O)C[C@H]12.CCl
InChIInChI=1S/C15H24O3.CH3Cl/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14;1-2/h6,8,11-14,16H,2-5,7,9-10H2,1H3;1H3/b8-6+;/t11?,12?,13-,14+;/m1./s1
InChIKeyVOXYVYBZGKHRDN-NXRQKTDYSA-N
MW302.84 g/mol
LogP3.68
Rot. Bonds6

About (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane

(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane (PubChem CID 143714113) has the molecular formula C16H27ClO3 and a molecular weight of 302.84 g/mol. Its IUPAC name is (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane.

Molecular Properties

Compound Name(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
PubChem CID143714113
Molecular FormulaC16H27ClO3
Molecular Weight302.84 g/mol
Exact Mass302.16
IUPAC Name(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
SMILESCCCCCC(O)/C=C/C1CC[C@@H]2OC(=O)C[C@H]12.CCl
InChIInChI=1S/C15H24O3.CH3Cl/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14;1-2/h6,8,11-14,16H,2-5,7,9-10H2,1H3;1H3/b8-6+;/t11?,12?,13-,14+;/m1./s1
InChIKeyVOXYVYBZGKHRDN-NXRQKTDYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aR,6aS)-4-[(E)-3-ethyl-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143714116
(3aR,4R,6aS)-4-[(3R)-3-hydroxy-4,4-dimethyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57275685
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
(1S,2R,3R)-3-(3-hydroxydec-1-enyl)-2-(6-methyloctyl)cyclopentan-1-ol
CID 70547983
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane?
The IUPAC name of (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane (CID 143714113) is (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane.
What is the SMILES notation for (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane?
The canonical SMILES for (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane is CCCCCC(O)/C=C/C1CC[C@@H]2OC(=O)C[C@H]12.CCl.
What is the InChIKey of (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane?
The InChIKey is VOXYVYBZGKHRDN-NXRQKTDYSA-N. The full InChI is InChI=1S/C15H24O3.CH3Cl/c1-2-3-4-5-12(16)8-6-11-7-9-14-13(11)10-15(17)18-14;1-2/h6,8,11-14,16H,2-5,7,9-10H2,1H3;1H3/b8-6+;/t11?,12?,13-,14+;/m1./s1.
What are the key properties of (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane?
(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane has a molecular weight of 302.84 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane is sourced from PubChem (CID 143714113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).